(2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C45H52F4O15 — CID 159772976

About (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 159772976) has the molecular formula C45H52F4O15 and a molecular weight of 908.89 g/mol. Its IUPAC name is (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

• Compound Name: (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• PubChem CID: 159772976
• Molecular Formula: C45H52F4O15
• Molecular Weight: 908.89 g/mol
• Exact Mass: 908.32
• IUPAC Name: (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• SMILES: COCOc1cc(OC(F)F)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.C[C@@H]1/C=C\C(=O)C(O)C(O)C/C=C/c2cc(OC(F)F)cc(O)c2C(=O)O[C@H]1C
• InChI: InChI=1S/C25H30F2O8.C20H22F2O7/c1-14-9-10-18(28)22-19(34-25(3,4)35-22)8-6-7-16-11-17(33-24(26)27)12-20(31-13-30-5)21(16)23(29)32-15(14)2;1-10-6-7-15(24)18(26)14(23)5-3-4-12-8-13(29-20(21)22)9-16(25)17(12)19(27)28-11(10)2/h6-7,9-12,14-15,19,22,24H,8,13H2,1-5H3;3-4,6-11,14,18,20,23,25-26H,5H2,1-2H3/b7-6+,10-9-;4-3+,7-6-/t14-,15+,19+,22-;10-,11+,14?,18?/m11/s1
• InChIKey: NGJAGVXLSJXJJN-OHAWMMISSA-N
• XLogP: 6.95
• TPSA: 202.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.89
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The IUPAC name of (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 159772976) is (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

What is the SMILES notation for (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The canonical SMILES for (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is COCOc1cc(OC(F)F)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.C[C@@H]1/C=C\C(=O)C(O)C(O)C/C=C/c2cc(OC(F)F)cc(O)c2C(=O)O[C@H]1C.

What is the InChIKey of (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The InChIKey is NGJAGVXLSJXJJN-OHAWMMISSA-N. The full InChI is InChI=1S/C25H30F2O8.C20H22F2O7/c1-14-9-10-18(28)22-19(34-25(3,4)35-22)8-6-7-16-11-17(33-24(26)27)12-20(31-13-30-5)21(16)23(29)32-15(14)2;1-10-6-7-15(24)18(26)14(23)5-3-4-12-8-13(29-20(21)22)9-16(25)17(12)19(27)28-11(10)2/h6-7,9-12,14-15,19,22,24H,8,13H2,1-5H3;3-4,6-11,14,18,20,23,25-26H,5H2,1-2H3/b7-6+,10-9-;4-3+,7-6-/t14-,15+,19+,22-;10-,11+,14?,18?/m11/s1.

What are the key properties of (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

(2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 908.89 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 159772976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).